A Quantum Chemical Deep-Dive into the π-π Interactions of 3-Methylindole and Its Halogenated Derivatives—Towards an Improved Ligand Design and Tryptophan Stacking
Non-covalent π-π stacking interactions often play a key role in the stability of the secondary and tertiary structures of peptides and proteins, respectively, and can be a means of ensuring the binding of ligands within protein and enzyme binding sites. It is generally accepted that minor structural...
Main Authors: | Ruben Van Lommel, Tom Bettens, Thomas M. A. Barlow, Jolien Bertouille, Steven Ballet, Frank De Proft |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-07-01
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Series: | Pharmaceuticals |
Subjects: | |
Online Access: | https://www.mdpi.com/1424-8247/15/8/935 |
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